6-[(3,4-diacetyloxyphenyl)carbamoyl]pyridine-3-carboxylic acid

C17H14N2O7 — CID 19877112

IUPAC6-[(3,4-diacetyloxyphenyl)carbamoyl]pyridine-3-carboxylic acid
SMILESCC(=O)Oc1ccc(NC(=O)c2ccc(C(=O)O)cn2)cc1OC(C)=O
InChIInChI=1S/C17H14N2O7/c1-9(20)25-14-6-4-12(7-15(14)26-10(2)21)19-16(22)13-5-3-11(8-18-13)17(23)24/h3-8H,1-2H3,(H,19,22)(H,23,24)
InChIKeyXRRCCVXVZOMZRF-UHFFFAOYSA-N
MW358.31 g/mol
LogP1.88
Rot. Bonds5

About 6-[(3,4-diacetyloxyphenyl)carbamoyl]pyridine-3-carboxylic acid

6-[(3,4-diacetyloxyphenyl)carbamoyl]pyridine-3-carboxylic acid (PubChem CID 19877112) has the molecular formula C17H14N2O7 and a molecular weight of 358.31 g/mol. Its IUPAC name is 6-[(3,4-diacetyloxyphenyl)carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3,4-diacetyloxyphenyl)carbamoyl]pyridine-3-carboxylic acid
PubChem CID19877112
Molecular FormulaC17H14N2O7
Molecular Weight358.31 g/mol
Exact Mass358.08
IUPAC Name6-[(3,4-diacetyloxyphenyl)carbamoyl]pyridine-3-carboxylic acid
SMILESCC(=O)Oc1ccc(NC(=O)c2ccc(C(=O)O)cn2)cc1OC(C)=O
InChIInChI=1S/C17H14N2O7/c1-9(20)25-14-6-4-12(7-15(14)26-10(2)21)19-16(22)13-5-3-11(8-18-13)17(23)24/h3-8H,1-2H3,(H,19,22)(H,23,24)
InChIKeyXRRCCVXVZOMZRF-UHFFFAOYSA-N
XLogP1.88
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-[(4-fluoro-3-methoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 114840542
6-[(4-methylphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 43427214
6-[(4-ethoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 43427210
5-[(3-bromo-4-methoxyphenyl)carbamoyl]pyridine-2-carboxylic acid
CID 63998822
6-(1H-pyrrol-3-ylcarbamoyl)pyridine-3-carboxylic acid
CID 115116603
6-[(3-bromo-5-methylphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 107577282
6-[[4-(2-hydroxyethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid
CID 61236807
6-[(1-methylpyrazol-4-yl)carbamoyl]pyridine-3-carboxylic acid
CID 43429931
6-acetylpyridine-3-carboxylic acid
CID 22323784
6-[(4-chloro-2-methylphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 43427229
methyl 6-[(3,4-dimethylphenyl)carbamoyl]pyridine-3-carboxylate
CID 31695014
6-[(3-chloro-5-fluorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 107370115

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-diacetyloxyphenyl)carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3,4-diacetyloxyphenyl)carbamoyl]pyridine-3-carboxylic acid (CID 19877112) is 6-[(3,4-diacetyloxyphenyl)carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3,4-diacetyloxyphenyl)carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3,4-diacetyloxyphenyl)carbamoyl]pyridine-3-carboxylic acid is CC(=O)Oc1ccc(NC(=O)c2ccc(C(=O)O)cn2)cc1OC(C)=O.
What is the InChIKey of 6-[(3,4-diacetyloxyphenyl)carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is XRRCCVXVZOMZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O7/c1-9(20)25-14-6-4-12(7-15(14)26-10(2)21)19-16(22)13-5-3-11(8-18-13)17(23)24/h3-8H,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 6-[(3,4-diacetyloxyphenyl)carbamoyl]pyridine-3-carboxylic acid?
6-[(3,4-diacetyloxyphenyl)carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 358.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-diacetyloxyphenyl)carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 19877112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).